FLPID: 0AP19011
FLP
LA-LB distance (d/Å):3.275
hydride affinity (ΔG°H−/eV) :-3.67
proton affinity (ΔG°H+/eV) :7.39
HOMO-LUMO Gap (ΔEg/eV):6.1
hardness of LA (η/eV):0.111
softness of LA (S/eV):4.486
CM5 charge of LA (e):0.260
CM5 charge of LB (e):-0.010
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.135
Electronic energy of H2 binding, ΔE = 4.8kcal/mol
Ethalpy of H2 binding, ΔH° = 8.0kcal/mol
Gibbs free energy of H2 binding, ΔG° = 15.8kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 3.092
Electronic energy of H2 binding, ΔE = -21.7 kcal/mol
Ethalpy of H2 binding, ΔH° = -20.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -7.3 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.265
Electronic energy of H2 binding, ΔE = -18.0 kcal/mol
Ethalpy of H2 binding, ΔH° = -16.0 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.2 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.265
Electronic energy of H2 binding, ΔE = -17.6 kcal/mol
Ethalpy of H2 binding, ΔH° = -15.5 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.1 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.277
Electronic energy of H2 binding, ΔE = -27.3 kcal/mol
Ethalpy of H2 binding, ΔH° = 26.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -13.2kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.289
Electronic energy of H2 binding, ΔE = -19.8 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.8kcal/mol
Gibbs free energy of H2 binding, ΔG° = -4.8 kcal/mol
xyz coordinates: Download